{"id":"https://openalex.org/W4396896887","doi":"https://doi.org/10.1002/jcc.27379","title":"Restriction on molecular fluxionality by substitution: A case study for the 1,10\u2010dicyanobullvalene","display_name":"Restriction on molecular fluxionality by substitution: A case study for the 1,10\u2010dicyanobullvalene","publication_year":2024,"publication_date":"2024-05-14","ids":{"openalex":"https://openalex.org/W4396896887","doi":"https://doi.org/10.1002/jcc.27379","pmid":"https://pubmed.ncbi.nlm.nih.gov/38742401"},"language":"en","primary_location":{"is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.27379","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_indexed_in_scopus":true,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false},"type":"article","type_crossref":"journal-article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5050725197","display_name":"Bin\u2010Bin Pei","orcid":null},"institutions":[{"id":"https://openalex.org/I181877577","display_name":"Shanxi University","ror":"https://ror.org/03y3e3s17","country_code":"CN","type":"education","lineage":["https://openalex.org/I181877577"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Bin\u2010Bin Pei","raw_affiliation_strings":["Nanocluster Laboratory, Institute of Molecular Science Shanxi University Taiyuan China"],"affiliations":[{"raw_affiliation_string":"Nanocluster Laboratory, Institute of Molecular Science Shanxi University Taiyuan China","institution_ids":["https://openalex.org/I181877577"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100543517","display_name":"Hongjuan Yang","orcid":null},"institutions":[{"id":"https://openalex.org/I4392738299","display_name":"State Key Laboratory of Quantum Optics and Quantum Optics Devices","ror":"https://ror.org/035z18f46","country_code":null,"type":"facility","lineage":["https://openalex.org/I181877577","https://openalex.org/I4392738299"]},{"id":"https://openalex.org/I181877577","display_name":"Shanxi University","ror":"https://ror.org/03y3e3s17","country_code":"CN","type":"education","lineage":["https://openalex.org/I181877577"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hongjuan Yang","raw_affiliation_strings":["State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy Shanxi University Taiyuan China"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy Shanxi University Taiyuan China","institution_ids":["https://openalex.org/I4392738299","https://openalex.org/I181877577"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070450900","display_name":"Cai\u2010Yue Gao","orcid":null},"institutions":[{"id":"https://openalex.org/I181877577","display_name":"Shanxi University","ror":"https://ror.org/03y3e3s17","country_code":"CN","type":"education","lineage":["https://openalex.org/I181877577"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Cai\u2010Yue Gao","raw_affiliation_strings":["Nanocluster Laboratory, Institute of Molecular Science Shanxi University Taiyuan China"],"affiliations":[{"raw_affiliation_string":"Nanocluster Laboratory, Institute of Molecular Science Shanxi University Taiyuan China","institution_ids":["https://openalex.org/I181877577"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112870451","display_name":"Yuan Man","orcid":null},"institutions":[{"id":"https://openalex.org/I4392738299","display_name":"State Key Laboratory of Quantum Optics and Quantum Optics Devices","ror":"https://ror.org/035z18f46","country_code":null,"type":"facility","lineage":["https://openalex.org/I181877577","https://openalex.org/I4392738299"]},{"id":"https://openalex.org/I181877577","display_name":"Shanxi University","ror":"https://ror.org/03y3e3s17","country_code":"CN","type":"education","lineage":["https://openalex.org/I181877577"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yuan Man","raw_affiliation_strings":["State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy Shanxi University Taiyuan China"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy Shanxi University Taiyuan China","institution_ids":["https://openalex.org/I4392738299","https://openalex.org/I181877577"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082474161","display_name":"Yonggang Yang","orcid":"https://orcid.org/0000-0003-3711-2842"},"institutions":[{"id":"https://openalex.org/I4392738299","display_name":"State Key Laboratory of Quantum Optics and Quantum Optics Devices","ror":"https://ror.org/035z18f46","country_code":null,"type":"facility","lineage":["https://openalex.org/I181877577","https://openalex.org/I4392738299"]},{"id":"https://openalex.org/I181877577","display_name":"Shanxi University","ror":"https://ror.org/03y3e3s17","country_code":"CN","type":"education","lineage":["https://openalex.org/I181877577"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yonggang Yang","raw_affiliation_strings":["State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy Shanxi University Taiyuan China"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy Shanxi University Taiyuan China","institution_ids":["https://openalex.org/I4392738299","https://openalex.org/I181877577"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5017630866","display_name":"Si\u2010Dian Li","orcid":null},"institutions":[{"id":"https://openalex.org/I181877577","display_name":"Shanxi University","ror":"https://ror.org/03y3e3s17","country_code":"CN","type":"education","lineage":["https://openalex.org/I181877577"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Si\u2010Dian Li","raw_affiliation_strings":["Nanocluster Laboratory, Institute of Molecular Science Shanxi University Taiyuan China"],"affiliations":[{"raw_affiliation_string":"Nanocluster Laboratory, Institute of Molecular Science Shanxi University Taiyuan China","institution_ids":["https://openalex.org/I181877577"]}]}],"institution_assertions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":4840,"currency":"USD","value_usd":4840,"provenance":"doaj"},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":0,"max":83},"biblio":{"volume":"45","issue":"24","first_page":"2080","last_page":"2090"},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9994,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9994,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.9973,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9968,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/substitution","display_name":"Substitution (logic)","score":0.8627821}],"concepts":[{"id":"https://openalex.org/C2778220771","wikidata":"https://www.wikidata.org/wiki/Q1522579","display_name":"Substitution (logic)","level":2,"score":0.8627821},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.44766003},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.37241784},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.2531869},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.27379","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_indexed_in_scopus":true,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false},{"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38742401","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_indexed_in_scopus":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":["National Institutes of Health"],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.86,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"grants":[{"funder":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China","award_id":"21973057"},{"funder":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China","award_id":"22373061"},{"funder":"https://openalex.org/F4320327912","funder_display_name":"Higher Education Discipline Innovation Project","award_id":"D18001"}],"datasets":[],"versions":[],"referenced_works_count":34,"referenced_works":["https://openalex.org/W1770726724","https://openalex.org/W1968873129","https://openalex.org/W1969777621","https://openalex.org/W1971275758","https://openalex.org/W1981246299","https://openalex.org/W1982411060","https://openalex.org/W2002558590","https://openalex.org/W2008423326","https://openalex.org/W2012458244","https://openalex.org/W2014166972","https://openalex.org/W2037365376","https://openalex.org/W2072359219","https://openalex.org/W2077983264","https://openalex.org/W2088822696","https://openalex.org/W2107527442","https://openalex.org/W2112453971","https://openalex.org/W2125985071","https://openalex.org/W2145120877","https://openalex.org/W2167837377","https://openalex.org/W2265739694","https://openalex.org/W2318722013","https://openalex.org/W2565454927","https://openalex.org/W2804689966","https://openalex.org/W2897080800","https://openalex.org/W2901424140","https://openalex.org/W2916013506","https://openalex.org/W2938781188","https://openalex.org/W2949948500","https://openalex.org/W2990486282","https://openalex.org/W3121306811","https://openalex.org/W3182753774","https://openalex.org/W3194463806","https://openalex.org/W4238727718","https://openalex.org/W4289779121"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W2527526854","https://openalex.org/W2078814861","https://openalex.org/W1986764834","https://openalex.org/W1976181487","https://openalex.org/W1531601525"],"abstract_inverted_index":{"We":[0],"show":[1],"herein":[2],"that":[3],"1,10-dicyano":[4],"substitution":[5],"restricts":[6],"the":[7,37,41,52,55,61,103,106,147,151,163,169,176,184,189],"paragon":[8],"fluxionality":[9,24],"of":[10,25,36,51,60,102,140,146,153,168,188],"bullvalene":[11],"to":[12,126],"just":[13],"14":[14,69,74,80,85,107,190],"isomers":[15,75],"which":[16,76],"isomerize":[17],"along":[18,54],"a":[19,95],"single":[20],"cycle.":[21],"The":[22,66],"restricted":[23],"1,10-dicyanobullvalene":[26],"(DCB)":[27],"is":[28],"investigated":[29],"by":[30,79],"means":[31],"of:":[32],"(i)":[33],"Bonding":[34],"analyses":[35],"isomer":[38],"structures":[39],"using":[40,172],"adaptive":[42],"natural":[43],"density":[44],"partitioning":[45],"(AdNDP).":[46],"(ii)":[47],"Quantum":[48],"dynamical":[49],"simulations":[50,139],"isomerizations":[53,177,187],"cyclic":[56],"intrinsic":[57],"reaction":[58],"coordinate":[59],"potential":[62,71,82,108],"energy":[63],"surface":[64],"(PES).":[65],"PES":[67],"possesses":[68],"equivalent":[70,81],"wells":[72],"supporting":[73,84],"are":[77,122],"separated":[78],"barriers":[83],"transition":[86,154],"states.":[87],"Accordingly,":[88,182],"at":[89],"low":[90],"temperatures,":[91],"DCB":[92],"appears":[93],"as":[94],"hindered":[96],"molecular":[97,131,136],"rotor,":[98],"without":[99,110],"any":[100,111],"delocalization":[101],"wavefunction":[104],"in":[105,150,183],"wells,":[109],"nuclear":[112],"spin":[113],"isomers,":[114,191],"and":[115,124],"with":[116,158,162,178,193],"completely":[117],"negligible":[118],"tunneling.":[119],"These":[120],"results":[121],"compared":[123],"found":[125],"differ":[127],"from":[128],"those":[129],"for":[130,175],"boron":[132],"rotors.":[133],"(iii)":[134],"Born-Oppenheimer":[135],"dynamics":[137,171],"(BOMD)":[138],"thermally":[141],"activated":[142],"isomerizations.":[143],"(iv)":[144],"Calculations":[145],"rate":[148,173,180],"constants":[149],"frame":[152],"state":[155],"theory":[156],"(TST)":[157],"reasonable":[159],"agreement":[160],"achieved":[161],"BOMD":[164],"results.":[165],"(v)":[166],"Simulations":[167],"equilibration":[170],"equations":[174],"TST":[179],"coefficients.":[181],"long-time":[185],"limit,":[186],"each":[192],"C":[194]},"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W4396896887","counts_by_year":[],"updated_date":"2025-01-20T04:58:41.258639","created_date":"2024-05-15"}